“Optimulation” in Chemical Reaction Engineering: Oxidative Coupling of Methane as a Case Study

Abstract

The optimization of reacting systems, including chemical, biological, and macromolecular reactions, is of great importance from both theoretical and practical standpoints. Even though several classical deterministic and stochastic modeling and simulation approaches have been routinely examined to understand and control reacting systems from lab- to industrial-scales, almost all tackle the same problem (i.e., how to predict reaction outputs from any given set of reaction input variables). Development and application of an effective and versatile mathematical tool capable of appropriately connecting preset desired reaction outputs to corresponding inputs have always been the ideal goal for experts in related fields. Hence, there definitely exists the need to predict a priori optimum reaction conditions in a computationally demanding multivariable space for both keeping the chemical and biological reactions in optimal conditions and at the same time satisfying preset desired targets. As a novel and powerful ...